Abstract
The defect structures of the LaCoO 3− δ perovskite are analyzed through thermodynamic modeling by means of the CALPHAD technique. It is discovered that charge disproportionation exists for Co 3+ in order to describe the relationship between the oxygen partial pressure and the oxygen deficiency. Based on available experimental data, a compound-energy model, (La 3+,Va) 1(Co 2+,Co 3+,Co 4+,Va) 1(O 2−,Va) 3, where Va stands for vacancy, is proposed and model parameters evaluated. It was consequently predicted from the thermodynamic model that the amounts of Co 2+ and Co 4+ are about 20% each when there is no oxygen deficiency.
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